Unlocking the potential of weak interactions to govern the electronic structure of organic molecules remains a significant challenge. This study constructs a quantitative relationship between conformations and strength of electronic through-space interactions (TSIs) for tetraarylethanes (TAEs). To identify long-wavelength emitters, a sophisticated virtual screening is executed for TAEs by constructing a TSI-based database. Consequently, an ultra-small emitter (o-2Md), distinguished by a highly concentrated n-electron configuration, is synthesized and shows a remarkable near-infrared (NIR) emission with a luminescence quantum yield of 25% and an emission wavelength extending beyond 800 nm. Notably, the o-2Md stands out as one of the smallest known organic NIR emitters, showcasing the robustness of n-n TSI in designing efficient emitters. This work not only systematically reveals the important role of weak interactions in manipulating the electronic structure at the single-molecule level but also provides a new platform, the TSI database, for designing advanced optoelectronic materials.

中文翻译：

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仅具有两个孤立的六原子环的超小型近红外发射器的虚拟筛选


释放弱相互作用的潜力来控制有机分子的电子结构仍然是一个重大挑战。本研究构建了四芳基乙烷 (TAE) 的构象与电子空间相互作用 (TSI) 强度之间的定量关系。为了识别长波长发射体，通过构建基于 TSI 的数据库对 TAE 进行复杂的虚拟筛选。因此，合成了一种超小型发射器（ o -2Md），其特征是高度集中的n电子构型，并表现出显着的近红外（NIR）发射，发光量子产率为25%，发射波长超出800纳米。值得注意的是， o -2Md 是已知最小的有机近红外发射器之一，展示了n - n TSI 在设计高效发射器方面的稳健性。这项工作不仅系统地揭示了弱相互作用在单分子水平操控电子结构中的重要作用，而且为设计先进光电材料提供了一个新的平台——TSI数据库。